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                                            Martin Buttenschoen

Add timeout decorator to RMSD calculations to prevent occasional process deadlocks

Thank you for the suggestion. Three things would have to be addressed before we include a timeout in the RMSD module. 1. All the tests must pass, including the "validation"...

Add timeout decorator to RMSD calculations to prevent occasional process deadlocks

Out of personal interest, could you share which molecules cause these deadlocks? In my experience, highly symmetric molecules like [Phytic acid](https://www.rcsb.org/ligand/IHP) cause (very) long run times because of the large...

Maximal common substructure smaller than expected

Here is a list of diverse molecules to get started. The last example is interesting perhaps as the specific SMILES being used makes a difference. ``` smiles = r"C/C=C\N" #...

Maximal common substructure smaller than expected

A similar issue was fixed by #6743 .